Electronic structure of Ag2S, band calculation and photoelectron spectroscopy
Electronic structure of Ag2S, band calculation and photoelectron spectroscopy
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DOI：
10.1016/s0167-2738(02)00768-3
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发表时间：
2003-02-01
影响因子：
3.2
通讯作者：
Savrasov, S
中科院分区：
文献类型：
--
作者：
Kashida, S;Watanabe, N;Savrasov, S
银硫族化物 Ag2S 的电子结构已经通过实验使用光电子能谱进行了研究，理论上使用了全势 LMTO 计算。将使用同步加速器光子源获取的光电发射数据与计算出的态价密度（DOS）进行比较。还计算了高温立方无序相的能带结构。为此，使用假设的有序结构模型而不是无序结构。根据迄今为止报道的晶体学数据和计算的总能量，讨论了相变和超离子传导的微观机制。 (C) 2002 Elsevier Science B.V. 保留所有权利。
The electronic structure of the silver chalcogenide compound Ag2S has been investigated, experimentally using photoelectron spectroscopy, and theoretically using the full-potential LMTO calculation. The photoemission data taken using a synchrotron photon source is compared with the calculated valence density of states' (DOS). The band structure is also calculated for the high-temperature cubic disorder phase. For that sake, a hypothetical ordered structure model is utilized instead of the disorder structure. From the hitherto reported crystallographic data and the calculated total energies, microscopic mechanisms of the phase transition and superionic conduction are discussed. (C) 2002 Elsevier Science B.V. All rights reserved.